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Chemical ID: 6044842
Chemical ID:
6044842
Name [?]:
8-(1-benzyl-4-piperidyl)-5-(3-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)C4CCN(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C26H30N4O3/c1-28-22-17-30(20-11-13-29(14-12-20)16-18-7-4-3-5-8-18)25(31)23(22)24(27-26(28)32)19-9-6-10-21(15-19)33-2/h3-10,15,20,24H,11-14,16-17H2,1-2H3,(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,16,31,30,32,11,29,33,10,12,22,26,23,25,14,27,20,28,9,21,13,3,4,5,17,7,6,2,24,19,18,8,15/E:(4,5)(7,8)(11,12)(13,14)/rA:33cCNCCCNCOCCCCCCOCCONCCCCNCCCCCCCCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N4O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4436 |
Area: | 670.828 |
Solvation: | -5.32713 |
Coulombic: | -59.801 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.15 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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